| temp | 298.15 |
| method | RHF |
| smiles | C[C@@H](c1ccccc1Br)NC(=O)c2ccccc2I |
| mol_mass | 428.91845 |
| pressure | 1 |
| basis_set | 3-21G |
| homo_lumo | 11.75604 |
| basis_count | 235 |
| energy_zpve | 0.265955 |
| final_inchi | InChI=1/C15H13BrINO/c1-10(11-6-2-4-8-13(11)16)18-15(19)12-7-3-5-9-14(12)17/h2-10H,1H3,(H,18,19)/t10-/m0/s1/f/h18H |
| num_occ_orb | 103 |
| energy_at_0k | -10148.63224 |
| input_smiles | C[C@@H](c1ccccc1Br)NC(=O)c1ccccc1I |
| num_orbitals | 235 |
| num_virt_orb | 132 |
| final_std_inchi | InChI=1S/C15H13BrINO/c1-10(11-6-2-4-8-13(11)16)18-15(19)12-7-3-5-9-14(12)17/h2-10H,1H3,(H,18,19)/t10-/m0/s1 |
| energy_thermochem | -10148.615992 |
| entropy_thermochem | 2.196076D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -10148.615048 |
| final_std_inchi_key | InChIKey=RCMYRHHMMWKNFX-JTQLQIEISA-N |
| final_isomeric_smiles | C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1I)[C]2[CH][CH][CH][CH][C]2Br |
| final_canonical_smiles | C[C@@H]([C]1[CH][CH][CH][CH][C]1Br)NC(=O)[C]1[CH][CH][CH][CH][C]1I |
| gibbs_energy_thermochem | -10148.680524 |
| thermal_correction_to_energy | 0.282204 |
| thermal_correction_to_enthalpy | 0.283148 |
| thermal_correction_to_gibbs_energy | 0.217671 |
